[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate

C13H14N2O7 — CID 25133944

IUPAC[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C13H14N2O7/c16-13(14-8-4-2-1-3-5-8)21-9-6-19-12-10(22-15(17)18)7-20-11(9)12/h1-5,9-12H,6-7H2,(H,14,16)/t9-,10+,11+,12+/m0/s1
InChIKeyJXYMUQJVIDVACG-IRCOFANPSA-N
MW310.26 g/mol
LogP0.98
Rot. Bonds4

About [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate

[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate (PubChem CID 25133944) has the molecular formula C13H14N2O7 and a molecular weight of 310.26 g/mol. Its IUPAC name is [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate
PubChem CID25133944
Molecular FormulaC13H14N2O7
Molecular Weight310.26 g/mol
Exact Mass310.08
IUPAC Name[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate
SMILESO=C(Nc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-]
InChIInChI=1S/C13H14N2O7/c16-13(14-8-4-2-1-3-5-8)21-9-6-19-12-10(22-15(17)18)7-20-11(9)12/h1-5,9-12H,6-7H2,(H,14,16)/t9-,10+,11+,12+/m0/s1
InChIKeyJXYMUQJVIDVACG-IRCOFANPSA-N
XLogP0.98
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate?
The IUPAC name of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate (CID 25133944) is [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate.
What is the SMILES notation for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate?
The canonical SMILES for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate is O=C(Nc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-].
What is the InChIKey of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate?
The InChIKey is JXYMUQJVIDVACG-IRCOFANPSA-N. The full InChI is InChI=1S/C13H14N2O7/c16-13(14-8-4-2-1-3-5-8)21-9-6-19-12-10(22-15(17)18)7-20-11(9)12/h1-5,9-12H,6-7H2,(H,14,16)/t9-,10+,11+,12+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate?
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate has a molecular weight of 310.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-phenylcarbamate is sourced from PubChem (CID 25133944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).